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Title: Insights into the mechanism of electrochemical ozone production via water splitting on the Ni and Sb Doped SnO2 catalyst
Authors: Gibson, Gregory
Wang, Ziyun
Hardacre, Christopher
Lin, Wen-Feng
Issue Date: 2017
Publisher: © Royal Society of Chemistry
Citation: GIBSON, G. ... et al., 2017. Insights into the mechanism of electrochemical ozone production via water splitting on the Ni and Sb Doped SnO2 catalyst. Physical Chemistry Chemical Physics, 19 (5), pp. 3800-3806.
Abstract: The H2O splitting mechanism is a very attractive alternative used in electrochemistry for the formation of O3. The most efficient catalysts employed for this reaction at room temperature are SnO2-based, in particular the Ni/Sb-SnO2 catalyst. In order to investigate the H2O splitting mechanism Density Functional Theory (DFT) was performed on a Ni/Sb-SnO2 surface with oxygen vacancies. By calculating different SnO2 facets, the (110) facet was deemed most stable, and further doped with Sb and Ni. On this surface, the H2O splitting mechanism was modelled paying particular attention to the final two steps, the formation of O2 and O3. Previous studies on β-PbO2 have shown that the final step in the reaction (the formation of O3) occurs via an Eley-Rideal style interaction where surface O2 desorbs before attacking surface O to form O3. It is revealed that for Ni/Sb-SnO2, although the overall reaction is the same the surface mechanism is different. The formation of O3 is found to occur through a Langmuir-Hinshelwood mechanism as opposed to Eley-Rideal. In addition to this the relevant adsorption energies (Eads), Gibb’s free energy (ΔGrxn) and activation barriers (Eact) for the final two steps modelled in the gas phase have been shown; providing the basis for a tool to develop new materials with higher current efficiencies.
Description: This paper was published in the journal Physical Chemistry Chemical Physics and the definitive published version is available at http://dx.doi.org/10.1039/C6CP06906A.
Sponsor: Department of Education and Learning (DEL) of Northern Ireland
Version: Accepted for publication
DOI: 10.1039/C6CP06906A
URI: https://dspace.lboro.ac.uk/2134/23694
Publisher Link: http://dx.doi.org/10.1039/C6CP06906A
ISSN: 1463-9084
Appears in Collections:Published Articles (Chemical Engineering)

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